3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
72 77 0 1 0 0 0 0 0999 V2000
-7.7943 0.7827 0.0306 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7134 0.5137 0.0607 N 0 0 2 0 0 0 0 0 0 0 0 0
0.7511 -1.0814 -0.0059 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1123 -1.1028 0.7420 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1597 0.2286 0.5651 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5146 0.3965 0.8812 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2121 0.5830 -0.0169 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3072 1.2231 0.4129 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3321 -1.7798 0.0830 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2067 -0.5842 0.2526 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2004 -2.2197 0.3914 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4432 -0.7428 0.2861 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6261 -1.9731 -0.1327 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6306 -0.2846 -0.3663 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9179 -1.0597 -1.5458 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7462 1.8840 0.6011 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6173 -0.8461 -0.6818 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5418 1.6797 0.3500 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6569 -3.1326 0.7026 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0609 1.1590 -0.0702 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7637 1.6848 -0.5905 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6578 -1.2646 0.2753 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5442 0.3602 -0.5051 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2081 2.0993 0.3726 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6285 -0.4775 -1.9020 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5160 1.5041 -0.2890 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1188 -0.9247 -0.0161 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4460 0.5061 0.3957 C 0 0 2 0 0 0 0 0 0 0 0 0
6.6774 2.8690 -0.2808 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9696 -1.5026 1.7563 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0114 0.0938 1.6504 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7297 0.6042 1.9389 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1192 0.7462 -1.0962 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4113 1.5611 -0.6243 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1759 2.1149 1.0342 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1823 -1.9373 -0.9889 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3360 -0.6194 1.3469 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2428 -2.3153 1.4841 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1704 -3.1795 0.0121 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8176 -0.7914 1.3199 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6193 -2.1001 -1.2189 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2717 -2.7653 0.2630 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2233 -2.0450 -1.9162 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0075 -0.8116 -2.0720 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6684 -0.3352 -1.8762 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1959 2.7329 0.1780 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5690 1.8995 1.6837 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2600 -0.8798 -1.7191 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1777 -1.7709 -0.5058 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8685 1.6830 1.3983 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9621 2.5960 0.1857 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5359 -3.5779 0.2259 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8644 -3.0443 1.7744 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8178 -3.8244 0.5764 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4033 1.8001 -1.6223 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5258 -1.2726 1.3659 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4711 -2.2901 -0.0652 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0446 0.2870 0.4691 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3295 0.3347 -1.2695 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5767 3.1000 0.5856 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8448 0.1148 -2.3852 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4760 -1.5259 -2.1778 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5770 -0.1786 -2.3605 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7504 2.5129 0.0749 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7298 1.5367 -1.3647 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3463 -1.0751 -1.0786 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7754 -1.6200 0.5217 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3682 0.6017 1.4857 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5277 2.8938 -0.9704 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1349 3.8147 -0.3830 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0704 2.8125 0.7399 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9899 1.6955 0.3027 H 0 0 0 0 0 0 0 0 0 0 0 0
1 28 1 0 0 0 0
1 72 1 0 0 0 0
2 6 1 0 0 0 0
2 12 1 0 0 0 0
2 18 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 11 1 0 0 0 0
3 15 1 0 0 0 0
4 6 1 0 0 0 0
4 9 1 0 0 0 0
4 30 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 31 1 0 0 0 0
6 8 1 0 0 0 0
6 32 1 0 0 0 0
7 10 1 0 0 0 0
7 16 1 0 0 0 0
7 33 1 0 0 0 0
8 34 1 0 0 0 0
8 35 1 0 0 0 0
9 12 1 0 0 0 0
9 19 1 0 0 0 0
9 36 1 0 0 0 0
10 13 1 0 0 0 0
10 14 1 0 0 0 0
10 37 1 0 0 0 0
11 13 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 17 1 0 0 0 0
12 40 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 20 1 0 0 0 0
14 22 1 0 0 0 0
14 25 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
16 24 1 0 0 0 0
16 46 1 0 0 0 0
16 47 1 0 0 0 0
17 23 1 0 0 0 0
17 48 1 0 0 0 0
17 49 1 0 0 0 0
18 21 1 0 0 0 0
18 50 1 0 0 0 0
18 51 1 0 0 0 0
19 52 1 0 0 0 0
19 53 1 0 0 0 0
19 54 1 0 0 0 0
20 24 2 0 0 0 0
20 26 1 0 0 0 0
21 23 1 0 0 0 0
21 29 1 0 0 0 0
21 55 1 0 0 0 0
22 27 1 0 0 0 0
22 56 1 0 0 0 0
22 57 1 0 0 0 0
23 58 1 0 0 0 0
23 59 1 0 0 0 0
24 60 1 0 0 0 0
25 61 1 0 0 0 0
25 62 1 0 0 0 0
25 63 1 0 0 0 0
26 28 1 0 0 0 0
26 64 1 0 0 0 0
26 65 1 0 0 0 0
27 28 1 0 0 0 0
27 66 1 0 0 0 0
27 67 1 0 0 0 0
28 68 1 0 0 0 0
29 69 1 0 0 0 0
29 70 1 0 0 0 0
29 71 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,2S,7S,10R,11S,14S,15R,16S,17R,20S,23S)-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracos-4-en-7-ol
4.2 InChl
InChI=1S/C27H43NO/c1-16-5-8-23-17(2)25-24(28(23)15-16)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h6,16-17,19-25,29H,5,7-15H2,1-4H3/t16-,17+,19-,20+,21-,22-,23+,24-,25-,26-,27-/m0/s1
4.3 InChlKey
JVKYZPBMZPJNAJ-OQFNDJACSA-N
4.4 Canonical SMILES
CC1CCC2C(C3C(N2C1)CC4C3(CCC5C4CC=C6C5(CCC(C6)O)C)C)C
4.5 lsomeric SMILES
C[C@H]1CC[C@@H]2[C@H]([C@H]3[C@@H](N2C1)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O)C)C)C
4.6 SDF文件
5. 波谱数据
5.1 13C核磁共振谱(13C NMR)
5.2 1H核磁共振谱(1H NMR)
5.3 质谱(MS)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
| 中文名称 |
英文名称 |
拉丁文名称 |
| 白毛藤 |
Herba Solani Lyrati |
- |
| 草乌叶 |
Kusnezoff Monkshood Leaf |
Folium Aconiti Kusnezoffii |
| 川贝母 |
Bulb of Tendrilleaf Fritillary |
Bulbus Fritillariae Cirrhosae |
| 黑百合 |
Kamchatka Fritillary |
Fritillaria camtschatcensis |
| 黄芪 |
root of Membranous Milkvetch |
Radix Astragali |
| 金莲花 |
flower of Chinese Globeflower |
Flos Trollii chinensis |
| 辣椒 |
Hot pepper |
fructus Capsici |
| 藜芦 |
Black Falsehellebore Equivalent plant: Veratrum gr |
Veratrum nigrum |
| 龙葵 |
Solanum Nigrum Linn. |
- |
| 马铃薯 |
Potato |
Solanum tuberosum |
7. 相关靶点
8. 相关疾病
